methyl 5-bromo-4-sulfamoyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 238068
• Molecular Formular: C6H7BrN2O4S
• Molecular Mass: 283.09978
• Monoisotopic Mass: 281.93098971
• SMILES: c1(S(=O)(=O)N)c([nH]c(c1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1[nH]c(c(c1)S(=O)(=O)N)Br
• InChI: InChI=1S/C6H7BrN2O4S/c1-13-6(10)3-2-4(5(7)9-3)14(8,11)12/h2,9H,1H3,(H2,8,11,12)
• InChIKey: AKYKRVQOXZQCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-sulfamoyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-sulfamoyl-1H-pyrrole-2-carboxylate
• Synonyms: methyl 5-bromo-4-sulfamoyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD22391965
• PubChem SID: 164293978
• PubChem CID: 71756083

CALCULATED PROPERTIES

• Acid pKa: 7.249252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.045022734
• LogD (pH = 7.4): -0.26395062
• Log P: 0.051746905
• Molar Refractivity: 52.2823 cm^3
• Polarizability: 21.059372 Å^3
• Polar Surface Area: 102.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%